ChemSpider 2D Image | 2-{[(4-Methoxybenzoyl)carbamothioyl]amino}-N-phenylbenzamide | C22H19N3O3S

2-{[(4-Methoxybenzoyl)carbamothioyl]amino}-N-phenylbenzamide

  • Molecular FormulaC22H19N3O3S
  • Average mass405.470 Da
  • Monoisotopic mass405.114716 Da
  • ChemSpider ID1175188

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[(4-Methoxybenzoyl)carbamothioyl]amino}-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-{[(4-Methoxybenzoyl)carbamothioyl]amino}-N-phenylbenzamide [ACD/IUPAC Name]
2-{[(4-Méthoxybenzoyl)carbamothioyl]amino}-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[[(4-methoxybenzoyl)amino]thioxomethyl]amino]-N-phenyl- [ACD/Index Name]
[2-({[(4-methoxyphenyl)carbonylamino]thioxomethyl}amino)phenyl]-N-benzamide
2-({[(4-methoxybenzoyl)amino]carbonothioyl}amino)-N-phenylbenzamide
2-({[(4-methoxybenzoyl)amino]carbothioyl}amino)-N-phenylbenzamide
2-({[(4-methoxyphenyl)carbonyl]carbamothioyl}amino)-N-phenylbenzamide
2-[(4-methoxybenzoyl)carbamothioylamino]-N-phenylbenzamide
2-[3-(4-Methoxy-benzoyl)-thioureido]-N-phenyl-benzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.708
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 365.90
    ACD/KOC (pH 5.5): 2378.83
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 344.73
    ACD/KOC (pH 7.4): 2241.19
    Polar Surface Area: 112 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 301.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6556
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005368 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4450
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1044  (months      )
   Biowin4 (Primary Survey Model) :   3.9610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7915
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  9.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2356 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1515
      Log Koc:  3.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.578 (BCF = 378.3)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.907E+011  hours   (4.128E+010 days)
    Half-Life from Model Lake : 1.081E+013  hours   (4.503E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00717         3.32         1000       
   Water     8.5             1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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